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CHEMBLOCK-ZINC04626059

 MMsINC code: MMs00565964
Type: Tautomer
Formula: C18H19N3O4
SMILES:   O(C)c1cc(ccc1)C\1N(CCc2nc[nH]c2)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C18H19N3O4/c1-11(22)15-16(12-4-3-5-14(8-12)25-2)21(18(24)17(15)23)7-6-13-9-19-10-20-13/h3-5,8-10,16,22H,6-7H2,1-2H3,(H,19,20)/b15-11+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -2.73895  SlogP: 2.04087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125669  Sterimol/B1: 3.44083  Sterimol/B2: 3.59616  Sterimol/B3: 4.00809
  Sterimol/B4: 9.52901  Sterimol/L: 15.0707 
 
 Surface and Volume Properties
  Accessible surface: 570.584  Positive charged surface: 380.307  Negative charged surface: 190.277  Volume: 317.375
  Hydrophobic surface: 396.47  Hydrophilic surface: 174.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00565961
CHEMBLOCK-ZINC04626059